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Daucol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 0229d731-80cc-4040-bf12-091b69a5e9c5
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name (1S,2R,5R,7S,8S)-5,8-dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-7-ol
SMILES (Canonical) CC(C)C1CCC2(C13CCC(O3)(C(C2)O)C)C
SMILES (Isomeric) CC(C)[C@H]1CC[C@]2([C@]13CC[C@](O3)([C@H](C2)O)C)C
InChI InChI=1S/C15H26O2/c1-10(2)11-5-6-13(3)9-12(16)14(4)7-8-15(11,13)17-14/h10-12,16H,5-9H2,1-4H3/t11-,12+,13-,14+,15+/m1/s1
InChI Key VLIUMVVQGMLOJG-SEBNEYGDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H26O2
Molecular Weight 238.37 g/mol
Exact Mass 238.193280068 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.13
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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Daucol [MI]
(-)-Daucol
887-08-1
UNII-I0ZU59LV27
I0ZU59LV27
(3R,3aS,6S,7S,8aR)-Octahydro-6,8a-dimethyl-3-(1-methylethyl)-1H-3a,6-epoxyazulen-7-ol
1H-3a,6-Epoxyazulen-7-ol, octahydro-6,8a-dimethyl-3-(1-methylethyl)-, (3R,3aS,6S,7S,8aR)-
C09652
(1S,2R,5R,7S,8S)-5,8-dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-7-ol
AC1L9COK
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Daucol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9887 98.87%
Caco-2 + 0.7856 78.56%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5203 52.03%
OATP2B1 inhibitior - 0.8476 84.76%
OATP1B1 inhibitior + 0.9350 93.50%
OATP1B3 inhibitior + 0.9248 92.48%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.9125 91.25%
P-glycoprotein inhibitior - 0.9321 93.21%
P-glycoprotein substrate - 0.8550 85.50%
CYP3A4 substrate + 0.5287 52.87%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.6847 68.47%
CYP3A4 inhibition - 0.8865 88.65%
CYP2C9 inhibition - 0.8214 82.14%
CYP2C19 inhibition - 0.7225 72.25%
CYP2D6 inhibition - 0.9434 94.34%
CYP1A2 inhibition - 0.6415 64.15%
CYP2C8 inhibition - 0.9280 92.80%
CYP inhibitory promiscuity - 0.9624 96.24%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6465 64.65%
Eye corrosion - 0.9733 97.33%
Eye irritation + 0.6209 62.09%
Skin irritation - 0.5446 54.46%
Skin corrosion - 0.8709 87.09%
Ames mutagenesis - 0.7128 71.28%
Human Ether-a-go-go-Related Gene inhibition - 0.5879 58.79%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.5765 57.65%
skin sensitisation - 0.6436 64.36%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.4604 46.04%
Acute Oral Toxicity (c) III 0.6963 69.63%
Estrogen receptor binding - 0.5724 57.24%
Androgen receptor binding + 0.5509 55.09%
Thyroid receptor binding - 0.6291 62.91%
Glucocorticoid receptor binding - 0.6077 60.77%
Aromatase binding + 0.5407 54.07%
PPAR gamma - 0.7709 77.09%
Honey bee toxicity - 0.8218 82.18%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.6740 67.40%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.51% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.37% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.46% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.67% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.79% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.61% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.05% 97.14%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.98% 99.18%
CHEMBL4444 P04070 Vitamin K-dependent protein C 82.96% 93.89%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.50% 94.66%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.04% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.71% 89.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Daucus carota

Cross-Links

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PubChem 442363
NPASS NPC184206
LOTUS LTS0204332
wikiData Q27106340